Current Protein Identity：P36639
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1IRY Solution structure of the hMTH1, a nucleotide pool sanitization enzyme Deposited 2001-10-25 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–156（156 aa）
|
Not recorded | No recorded non-water small molecule | SOLUTION NMR |
NMR measurement conditions
pH 6.9；303 K；Ionic strength (raw mmCIF value) 70；Pressure ambient
NMR sample composition
1.7mM hMTH1 U-15N,13C; 50mM K-phosphate buffer, 20mM KCl, 0.1mM EDTA and 1mM DTT; 95% H2O, 5% D2O | 95% H2O/5% D2O
NMR sample composition
1.7mM hMTH1 U-15N,13C; 50mM K-phosphate buffer, 20mM KCl, 0.1mM EDTA and 1mM DTT; 99.8% D2O | 99.8% D2O
|
Resolution not provided |
| 3Q93 Crystal Structure of Human 8-oxo-dGTPase (MTH1) Deposited 2011-01-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | SO4 SULFATE ION × 3 IMD IMIDAZOLE × 1 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.4；277 K；0.26 M AMMONIUM SULFATE, 22 % w/v PEG4000, 13 % GLYCEROL, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.233 |
| 3Q93 Crystal Structure of Human 8-oxo-dGTPase (MTH1) Deposited 2011-01-07 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.4；277 K；0.26 M AMMONIUM SULFATE, 22 % w/v PEG4000, 13 % GLYCEROL, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.233 |
| 3WHW MTH1 in complex with Ruthenium-based inhibitor Deposited 2013-09-03 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | SO4 SULFATE ION × 3 RUX [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4；293 K；26% PEG 6000, 100mM Naacetate, 100mM Li-sulphate, pH 4, VAPOR DIFFUSION, temperature 293K
|
Resolution 2.70 Å R-free 0.266 |
| 3WHW MTH1 in complex with Ruthenium-based inhibitor Deposited 2013-09-03 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | SO4 SULFATE ION × 4 RUX [4-amino-2-methyl-6-(pyridin-2-yl-kappaN)quinazolin-7-yl-kappaC~7~](carbonyl){1-[(2,6-dimethoxyphenoxy)carbonyl]cyclopenta-2,4-dien-1-yl}ruthenium × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4；293 K；26% PEG 6000, 100mM Naacetate, 100mM Li-sulphate, pH 4, VAPOR DIFFUSION, temperature 293K
|
Resolution 2.70 Å R-free 0.266 |
| 3ZR0 Crystal structure of human MTH1 in complex with 8-oxo-dGMP Deposited 2011-06-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–156（156 aa）
|
Not recorded | 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
26 % PEG6000, 0.1 M SODIUM ACETATE TRIHYDRATE PH 4.0, 0.2 M LI2SO4
|
Resolution 1.80 Å R-free 0.246 |
| 3ZR0 Crystal structure of human MTH1 in complex with 8-oxo-dGMP Deposited 2011-06-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–156（156 aa）
|
Not recorded | 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE × 1 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
26 % PEG6000, 0.1 M SODIUM ACETATE TRIHYDRATE PH 4.0, 0.2 M LI2SO4
|
Resolution 1.80 Å R-free 0.246 |
| 3ZR1 Crystal structure of human MTH1 Deposited 2011-06-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–156（156 aa）
|
Not recorded | ACT ACETATE ION × 1 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
26 % PEG6000, 0.1 M SODIUM ACETATE TRIHYDRATE PH 4.0, 0.2 M LI2SO4
|
Resolution 1.90 Å R-free 0.245 |
| 3ZR1 Crystal structure of human MTH1 Deposited 2011-06-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–156（156 aa）
|
Not recorded | ACT ACETATE ION × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
26 % PEG6000, 0.1 M SODIUM ACETATE TRIHYDRATE PH 4.0, 0.2 M LI2SO4
|
Resolution 1.90 Å R-free 0.245 |
| 4C9W Crystal structure of NUDT1 (MTH1) with R-crizotinib Deposited 2013-10-03 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–156（156 aa）
|
Not recorded | CL CHLORIDE ION × 2 VGH 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine × 2 SO4 SULFATE ION × 10 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；0.2M AMMONIUM SULFATE, 30%(W/V) PEG 4000, pH 7.5
|
Resolution 1.65 Å R-free 0.218 |
| 4C9X Crystal structure of NUDT1 (MTH1) with S-crizotinib Deposited 2013-10-03 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
1–156（156 aa）
|
Not recorded | VHS 3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE × 2 CL CHLORIDE ION × 2 SO4 SULFATE ION × 10 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 7.5；0.2M AMMONIUM SULFATE, 24%(W/V) PEG 4000, pH 7.5
|
Resolution 1.20 Å R-free 0.182 |
| 4N1T Structure of human MTH1 in complex with TH287 Deposited 2013-10-04 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 2GD 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.5；292 K；32% PEG 6000, 0.1 M Sodium Acetate pH 3.5, 0.2 M Lithium Sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 292K
|
Resolution 1.60 Å R-free 0.209 |
| 4N1U Structure of human MTH1 in complex with TH588 Deposited 2013-10-04 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–196（155 aa）
Fragment：UNP residues 42-197
|
Not recorded | 2GE N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 7 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.5；292 K；22% PEG 6000, 0.1 M Sodium Acetate pH 3.5, 0.2 M Lithium Sulfate, temperature 292K, VAPOR DIFFUSION, SITTING DROP
|
Resolution 1.60 Å R-free 0.204 |
| 4N1U Structure of human MTH1 in complex with TH588 Deposited 2013-10-04 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–196（155 aa）
Fragment：UNP residues 42-197
|
Not recorded | 2GE N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine × 1 SO4 SULFATE ION × 5 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.5；292 K；22% PEG 6000, 0.1 M Sodium Acetate pH 3.5, 0.2 M Lithium Sulfate, temperature 292K, VAPOR DIFFUSION, SITTING DROP
|
Resolution 1.60 Å R-free 0.204 |
| 5ANS Potent and selective inhibitors of MTH1 probe its role in cancer cell survival Deposited 2015-09-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：RESIDUES 42-197
|
Not recorded | RX8 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.60 Å R-free 0.242 |
| 5ANT Potent and selective inhibitors of MTH1 probe its role in cancer cell survival Deposited 2015-09-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | RJE 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.251 |
| 5ANT Potent and selective inhibitors of MTH1 probe its role in cancer cell survival Deposited 2015-09-08 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | RJE 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.251 |
| 5ANT Potent and selective inhibitors of MTH1 probe its role in cancer cell survival Deposited 2015-09-08 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain C
42–197（156 aa）
|
Not recorded | RJE 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 2.00 Å R-free 0.251 |
| 5ANU MTH1 in complex with compound 15 Deposited 2015-09-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP RESIDUES 42-197
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 58T 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 4.5；PH 4.5
|
Resolution 1.80 Å R-free 0.257 |
| 5ANV MTH1 in complex with compound 15 Deposited 2015-09-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | RGJ 4-(4-CHLORO-2-FLUORO-ANILINO)-6,7-DIMETHOXY-N-METHYL-QUINOLINE-3-CARBOXAMIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 4.5；PH 4.5
|
Resolution 1.16 Å R-free 0.211 |
| 5ANW MTH1 in complex with compound 24 Deposited 2015-09-08 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 9CQ 2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
pH 4.5；pH 4.5
|
Resolution 1.37 Å R-free 0.225 |
| 5FSI MTH1 substrate recognition: Complex with 8-oxo-dGTP. Deposited 2016-01-06 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP RESIDUES 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
25% (W/V) PEG3350 200MM LITHIUM SULPHATE 100MM SODIUM ACETATE PH4.5
|
Resolution 1.63 Å R-free 0.225 |
| 5FSK MTH1 substrate recognition: Complex with 8-oxo-dGTP. Deposited 2016-01-06 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP RESIDUES 42-197
|
Not recorded | H6Y 8-OXO-ADENOSINE-5'-TRIPHOSPHATE × 1 ACT ACETATE ION × 1 | X-RAY DIFFRACTION | mmCIF provides none of the parsed conditions | Resolution 1.56 Å R-free 0.242 |
| 5FSL MTH1 substrate recognition: Complex with a methylaminopurinone Deposited 2016-01-06 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：YES, UNP RESIDUES 42-197
|
Not recorded | UAN 9-METHYL-2-(METHYLAMINO)-1H-PURIN-6-ONE × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
25% (W/V) PEG3350 200MM LITHIUM SULPHATE 100MM SODIUM ACETATE PH4.5
|
Resolution 1.24 Å R-free 0.211 |
| 5FSM MTH1 substrate recognition: Complex with a methylbenzimidazolyl acetamide. Deposited 2016-01-06 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP RESIDUES 42-197
|
Not recorded | ACT ACETATE ION × 1 N91 N-(1-METHYLBENZIMIDAZOL-5-YL)ACETAMIDE × 1 DMS DIMETHYL SULFOXIDE × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
25% (W/V) PEG3350 200MM LITHIUM SULPHATE 100MM SODIUM ACETATE PH4.5
|
Resolution 1.67 Å R-free 0.210 |
| 5FSN MTH1 substrate recognition: Complex with a aminomethylpyrimidinyl oxypropanol. Deposited 2016-01-06 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP RESIDUES 42-197
|
Not recorded | 6Q3 3-(2-AMINO-6-METHYL-PYRIMIDIN-4-YL)OXYPROPAN-1-OL × 1 ACT ACETATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
25% (W/V) PEG3350 200MM LITHIUM SULPHATE 100MM SODIUM ACETATE PH4.5
|
Resolution 1.69 Å R-free 0.225 |
| 5FSO MTH1 substrate recognition: Complex with a methylaminopyrimidinedione. Deposited 2016-01-06 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP RESIDUES 42-197
|
Not recorded | ACT ACETATE ION × 1 S76 6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE × 1 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
25% (W/V) PEG3350 200MM LITHIUM SULPHATE 100MM SODIUM ACETATE PH4.5
|
Resolution 1.67 Å R-free 0.212 |
| 5GHI Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGTP Deposited 2016-06-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；sodium citrate, sodium cacodylate, NaCl
|
Resolution 1.21 Å R-free 0.172 |
| 5GHI Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGTP Deposited 2016-06-20 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；sodium citrate, sodium cacodylate, NaCl
|
Resolution 1.21 Å R-free 0.172 |
| 5GHJ Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP Deposited 2016-06-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；sodium citrate, sodium cacodylate, NaCl
|
Resolution 1.20 Å R-free 0.176 |
| 5GHJ Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP Deposited 2016-06-20 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；sodium citrate, sodium cacodylate, NaCl
|
Resolution 1.20 Å R-free 0.176 |
| 5GHM Crystal structure of human MTH1(G2K/D120N mutant) in complex with 8-oxo-dGTP at pH 7.0 Deposited 2016-06-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, D120N | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；Sodium citrate, Tris, NaCl
|
Resolution 1.50 Å R-free 0.196 |
| 5GHM Crystal structure of human MTH1(G2K/D120N mutant) in complex with 8-oxo-dGTP at pH 7.0 Deposited 2016-06-20 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, D120N | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；Sodium citrate, Tris, NaCl
|
Resolution 1.50 Å R-free 0.196 |
| 5GHN Crystal structure of human MTH1(G2K/D120N mutant) in complex with 2-oxo-dATP Deposited 2016-06-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, D120N | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；Sodium citrate, Tris, NaCl
|
Resolution 1.39 Å R-free 0.189 |
| 5GHN Crystal structure of human MTH1(G2K/D120N mutant) in complex with 2-oxo-dATP Deposited 2016-06-20 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, D120N | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；Sodium citrate, Tris, NaCl
|
Resolution 1.39 Å R-free 0.189 |
| 5GHO Crystal structure of human MTH1(G2K/D120A mutant) in complex with 8-oxo-dGTP Deposited 2016-06-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, D120A | GOL GLYCEROL × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Sodium citrate, Sodium cacodylate, NaCl
|
Resolution 1.19 Å R-free 0.177 |
| 5GHO Crystal structure of human MTH1(G2K/D120A mutant) in complex with 8-oxo-dGTP Deposited 2016-06-20 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, D120A | NA SODIUM ION × 1 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Sodium citrate, Sodium cacodylate, NaCl
|
Resolution 1.19 Å R-free 0.177 |
| 5GHP Crystal structure of human MTH1(G2K/D120A mutant) in complex with 2-oxo-dATP Deposited 2016-06-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, D120A | NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Sodium citrate, Sodium cacodylate, NaCl
|
Resolution 1.19 Å R-free 0.179 |
| 5GHP Crystal structure of human MTH1(G2K/D120A mutant) in complex with 2-oxo-dATP Deposited 2016-06-20 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, D120A | NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Sodium citrate, Sodium cacodylate, NaCl
|
Resolution 1.19 Å R-free 0.179 |
| 5GHQ Crystal structure of human MTH1(G2K/D120A mutant) in complex with 2-oxo-dATP under high concentrations of 2-oxo-dATP Deposited 2016-06-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, D120A | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Sodium citrate, Sodium cacodylate, NaCl
|
Resolution 1.18 Å R-free 0.180 |
| 5GHQ Crystal structure of human MTH1(G2K/D120A mutant) in complex with 2-oxo-dATP under high concentrations of 2-oxo-dATP Deposited 2016-06-20 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, D120A | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；Sodium citrate, Sodium cacodylate, NaCl
|
Resolution 1.18 Å R-free 0.180 |
| 5NGR Crystal structure of human MTH1 in complex with fragment inhibitor 8-(methylsulfanyl)-7H-purin-6-amine Deposited 2017-03-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP Residues 42-197
|
Not recorded | 8WT 8-methylsulfanyl-7~{H}-purin-6-amine × 1 SO4 SULFATE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；5 mmol/L compound and 6 mmol/L MgCl2 were added to MTH1. Sitting drop vapor diffusion experiments at 293K were performed, and MTH1 (9.34 mg/mL) was mixed with reservoir solution (30% (w/v) PEG6000, 0.1 mol/L Sodium Acetate pH 3.7 and 0.2 mol/L LiSO4 in a 1:1 ratio.
|
Resolution 2.20 Å R-free 0.254 |
| 5NGR Crystal structure of human MTH1 in complex with fragment inhibitor 8-(methylsulfanyl)-7H-purin-6-amine Deposited 2017-03-20 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP Residues 42-197
|
Not recorded | 8WT 8-methylsulfanyl-7~{H}-purin-6-amine × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；5 mmol/L compound and 6 mmol/L MgCl2 were added to MTH1. Sitting drop vapor diffusion experiments at 293K were performed, and MTH1 (9.34 mg/mL) was mixed with reservoir solution (30% (w/v) PEG6000, 0.1 mol/L Sodium Acetate pH 3.7 and 0.2 mol/L LiSO4 in a 1:1 ratio.
|
Resolution 2.20 Å R-free 0.254 |
| 5NGS Crystal structure of human MTH1 in complex with inhibitor 6-[(2-phenylethyl)sulfanyl]-7H-purin-2-amine Deposited 2017-03-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 8WW 6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine × 1 SO4 SULFATE ION × 6 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；5 mmol/L compound and 6 mmol/L MgCl2 were added to MTH1. Sitting drop vapor diffusion experiments at 293K were performed, and MTH1 (9.34 mg/mL) was mixed with reservoir solution (28% (w/v) PEG8000, 0.1 mol/L Sodium Acetate pH 4.0 and 0.2 mol/L LiSO4) in a 3:5 ratio.
|
Resolution 1.85 Å R-free 0.248 |
| 5NGS Crystal structure of human MTH1 in complex with inhibitor 6-[(2-phenylethyl)sulfanyl]-7H-purin-2-amine Deposited 2017-03-20 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | 8WW 6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine × 1 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；5 mmol/L compound and 6 mmol/L MgCl2 were added to MTH1. Sitting drop vapor diffusion experiments at 293K were performed, and MTH1 (9.34 mg/mL) was mixed with reservoir solution (28% (w/v) PEG8000, 0.1 mol/L Sodium Acetate pH 4.0 and 0.2 mol/L LiSO4) in a 3:5 ratio.
|
Resolution 1.85 Å R-free 0.248 |
| 5NGT Crystal structure of human MTH1 in complex with inhibitor 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine Deposited 2017-03-20 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 8WZ 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；5 mmol/L compound and 6 mmol/L MgCl2 were added to MTH1. Sitting drop vapor diffusion experiments at 293K were performed, and MTH1 (9.34 mg/mL) was mixed with reservoir solution (32% (w/v) PEG3350, 0.1 mol/L Sodium Acetate pH 4.0 and 0.2 mol/L LiSO4) in a 1:1 ratio.
|
Resolution 1.54 Å R-free 0.220 |
| 5NHY BAY-707 in complex with MTH1 Deposited 2017-03-22 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–156（156 aa）
|
Not recorded | 8XT ~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide × 1 SO4 SULFATE ION × 6 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；22.7% PEG4000, 0.24 ammonium sulfate, 15% glycerol
|
Resolution 1.72 Å R-free 0.262 |
| 5NHY BAY-707 in complex with MTH1 Deposited 2017-03-22 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–156（156 aa）
|
Not recorded | 8XT ~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；22.7% PEG4000, 0.24 ammonium sulfate, 15% glycerol
|
Resolution 1.72 Å R-free 0.262 |
| 5OTM Crystal structure of human MTH1 in complex with O6-methyl-dGMP Deposited 2017-08-22 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | SO4 SULFATE ION × 4 ACT ACETATE ION × 1 6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；pH 3.7；293 K；26% w/v PEG6000, 0.1 M Sodium acetate trihydrate pH 3.7, 0.2 M LiSO4, 3 mM O6-methyl-2'-dGTP, 2 mM TCEP
|
Resolution 1.80 Å R-free 0.247 |
| 5OTM Crystal structure of human MTH1 in complex with O6-methyl-dGMP Deposited 2017-08-22 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | SO4 SULFATE ION × 4 6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；pH 3.7；293 K；26% w/v PEG6000, 0.1 M Sodium acetate trihydrate pH 3.7, 0.2 M LiSO4, 3 mM O6-methyl-2'-dGTP, 2 mM TCEP
|
Resolution 1.80 Å R-free 0.247 |
| 5WS7 Crystal structure of human MTH1(G2K/C87A/C104S mutant) in complex with 2-oxo-dATP Deposited 2016-12-05 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, C87A, C104S | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.00 Å R-free 0.138 |
| 5WS7 Crystal structure of human MTH1(G2K/C87A/C104S mutant) in complex with 2-oxo-dATP Deposited 2016-12-05 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Mutation：G2K, C87A, C104S | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.00 Å R-free 0.138 |
| 6AA3 Crystal structure of MTH1 in apo form (cocktail No. 1) Deposited 2018-07-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
44–197（154 aa）
|
Not recorded | ZN ZINC ION × 3 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 1.8 mM ZnSO4, 6% sucrose, 0.1 M Bis-Tris pH 6.1
|
Resolution 2.00 Å R-free 0.257 |
| 6AA3 Crystal structure of MTH1 in apo form (cocktail No. 1) Deposited 2018-07-17 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
44–197（154 aa）
|
Not recorded | ZN ZINC ION × 6 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 1.8 mM ZnSO4, 6% sucrose, 0.1 M Bis-Tris pH 6.1
|
Resolution 2.00 Å R-free 0.257 |
| 6AA4 Crystal structure of MTH1 in complex with alpha-mangostin (cocktail No. 9) Deposited 2018-07-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
44–197（154 aa）
|
Not recorded | ZN ZINC ION × 2 MKS 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 1.8mM ZnSO4, 6% sucrose, 0.1M Bis-Tris pH 6.1
|
Resolution 1.90 Å R-free 0.244 |
| 6AA4 Crystal structure of MTH1 in complex with alpha-mangostin (cocktail No. 9) Deposited 2018-07-17 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
44–197（154 aa）
|
Not recorded | ZN ZINC ION × 4 MKS 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one × 2 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 1.8mM ZnSO4, 6% sucrose, 0.1M Bis-Tris pH 6.1
|
Resolution 1.90 Å R-free 0.244 |
| 6AA5 Crystal structure of MTH1 in complex with 3-isomangostin Deposited 2018-07-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
44–197（154 aa）
Fragment：UNP residues 44-197
|
Not recorded | MKU 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one × 1 ZN ZINC ION × 3 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 1.8 mM ZnSO4, 6% sucrose, 0.1 M Bis-Tris pH 6.1
|
Resolution 1.90 Å R-free 0.238 |
| 6AA5 Crystal structure of MTH1 in complex with 3-isomangostin Deposited 2018-07-17 | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
44–197（154 aa）
Fragment：UNP residues 44-197
|
Not recorded | MKU 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one × 2 ZN ZINC ION × 6 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 1.8 mM ZnSO4, 6% sucrose, 0.1 M Bis-Tris pH 6.1
|
Resolution 1.90 Å R-free 0.238 |
| 6EQ2 MTH1 in complex with fragment 6 Deposited 2017-10-12 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23 % PEG3350, 0.2 M LI2SO4, 0.1 M SODIUM ACETATE PH 4.5
|
Resolution 1.80 Å R-free 0.209 |
| 6EQ3 MTH1 in complex with fragment 9 Deposited 2017-10-12 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | BU5 [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23 % PEG3350, 0.2 M LI2SO4, 0.1 M SODIUM ACETATE PH 4.5
|
Resolution 1.80 Å R-free 0.223 |
| 6EQ4 MTH1 in complex with fragment 8 Deposited 2017-10-12 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | BSW 4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23 % PEG3350, 0.2 M LI2SO4, 0.1 M SODIUM ACETATE PH 4.5
|
Resolution 1.40 Å R-free 0.187 |
| 6EQ5 MTH1 in complex with fragment 4 Deposited 2017-10-12 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | AX7 1H-benzimidazol-2-amine × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23 % PEG3350, 0.2 M LI2SO4, 0.1 M SODIUM ACETATE PH4.5
|
Resolution 1.80 Å R-free 0.271 |
| 6EQ6 MTH1 in complex with fragment 1 Deposited 2017-10-12 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | EV2 3-pyrrolidin-1-ylquinoxalin-2-amine × 1 ACT ACETATE ION × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23 % PEG3350, 0.2 M LI2SO4, 0.1 M SODIUM ACETATE PH 4.5
|
Resolution 2.00 Å R-free 0.255 |
| 6EQ7 MTH1 in complex with fragment 11 Deposited 2017-10-12 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | BS8 7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23 % PEG3350, 0.2 M LI2SO4, 0.1 M SODIUM ACETATE PH4.5
|
Resolution 1.50 Å R-free 0.204 |
| 6F1X Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative) Deposited 2017-11-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | C9Q 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide × 1 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.6；277 K；26% PEG6000, 0.1M Na-acetate pH 3.6, 0.22M LiSO4
|
Resolution 1.90 Å R-free 0.245 |
| 6F1X Complex between MTH1 and compound 7 (a 7-azaindole-2-amide derivative) Deposited 2017-11-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | C9Q 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide × 1 SO4 SULFATE ION × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.6；277 K；26% PEG6000, 0.1M Na-acetate pH 3.6, 0.22M LiSO4
|
Resolution 1.90 Å R-free 0.245 |
| 6F20 Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative) Deposited 2017-11-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | C9E Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate × 1 SO4 SULFATE ION × 5 ACT ACETATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.6；277 K；27% PEG6000, 0.3M Lithium sulfate, 0.1M sodium acetate pH=3.6
|
Resolution 2.00 Å R-free 0.235 |
| 6F20 Complex between MTH1 and compound 1 (a 7-azaindole-4-ester derivative) Deposited 2017-11-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | C9E Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate × 1 SO4 SULFATE ION × 1 ACT ACETATE ION × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.6；277 K；27% PEG6000, 0.3M Lithium sulfate, 0.1M sodium acetate pH=3.6
|
Resolution 2.00 Å R-free 0.235 |
| 6F22 Complex between MTH1 and compound 29 (a 4-amino-2,7-diazaindole derivative) Deposited 2017-11-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | C9B (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine × 1 SO4 SULFATE ION × 5 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；22% PEG4K, 0.24M AmSO4, 12.5% glycerol
|
Resolution 1.55 Å R-free 0.205 |
| 6F22 Complex between MTH1 and compound 29 (a 4-amino-2,7-diazaindole derivative) Deposited 2017-11-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | C9B (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine × 1 SO4 SULFATE ION × 5 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；22% PEG4K, 0.24M AmSO4, 12.5% glycerol
|
Resolution 1.55 Å R-free 0.205 |
| 6F23 Complex between MTH1 and compound 16 (a 4-amino-7-azaindole derivative) Deposited 2017-11-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | C8Z 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine × 1 SO4 SULFATE ION × 5 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3.6；293 K；23% PEG 6000, 0.28M lithium sulfate, 0.1M sodium acetate pH 3.6
|
Resolution 1.84 Å R-free 0.259 |
| 6F23 Complex between MTH1 and compound 16 (a 4-amino-7-azaindole derivative) Deposited 2017-11-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | C8Z 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine × 1 SO4 SULFATE ION × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3.6；293 K；23% PEG 6000, 0.28M lithium sulfate, 0.1M sodium acetate pH 3.6
|
Resolution 1.84 Å R-free 0.259 |
| 6GLE Crystal structure of hMTH1 in complex with TH scaffold 1 in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | F3E 4-phenylpyrimidin-2-amine × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound
|
Resolution 1.40 Å R-free 0.215 |
| 6GLF Crystal structure of hMTH1 F27A in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
|
Resolution 2.00 Å R-free 0.247 |
| 6GLG Crystal structure of hMTH1 F27A in complex with LW14 in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 SO4 SULFATE ION × 1 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound
|
Resolution 1.31 Å R-free 0.211 |
| 6GLH Crystal structure of hMTH1 F27A in complex with LW14 in the absence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 0.27 M ammonium sulfate, 17% glycerol, 27% PEG4000, 20% DMSO, 10 mM compound
|
Resolution 1.20 Å R-free 0.201 |
| 6GLI Crystal structure of hMTH1 F27A in complex with TH scaffold 1 in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | F3E 4-phenylpyrimidin-2-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound
|
Resolution 1.60 Å R-free 0.253 |
| 6GLJ Crystal structure of hMTH1 F27A in complex with TH scaffold 1 in the absence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | SO4 SULFATE ION × 4 F3E 4-phenylpyrimidin-2-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 0.27 M ammonium sulfate, 17% glycerol, 27% PEG4000, 50 mM compound
|
Resolution 1.30 Å R-free 0.198 |
| 6GLK Crystal structure of hMTH1 N33A in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
|
Resolution 1.50 Å R-free 0.224 |
| 6GLL Crystal structure of hMTH1 N33A in complex with LW14 in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
16–171（156 aa）
|
Mutation：N33A | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 SO4 SULFATE ION × 1 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound
|
Resolution 1.40 Å R-free 0.199 |
| 6GLL Crystal structure of hMTH1 N33A in complex with LW14 in the presence of acetate Deposited 2018-05-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
16–171（156 aa）
|
Mutation：N33A | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 SO4 SULFATE ION × 3 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound
|
Resolution 1.40 Å R-free 0.199 |
| 6GLM Crystal structure of hMTH1 N33A in complex with LW14 in the absence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
16–171（156 aa）
|
Not recorded | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 0.27 M ammonium sulfate, 17% glycerol, 27% PEG4000, 20% DMSO, 10 mM compound
|
Resolution 1.60 Å R-free 0.221 |
| 6GLN Crystal structure of hMTH1 N33A in complex with TH scaffold 1 in the absence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | F3E 4-phenylpyrimidin-2-amine × 1 SO4 SULFATE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 0.27 M ammonium sulfate, 17% glycerol, 27% PEG4000, 50 mM compound
|
Resolution 1.40 Å R-free 0.216 |
| 6GLO Crystal structure of hMTH1 N33G in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
16–171（156 aa）
|
Not recorded | SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
|
Resolution 1.70 Å R-free 0.218 |
| 6GLO Crystal structure of hMTH1 N33G in the presence of acetate Deposited 2018-05-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
16–171（156 aa）
|
Not recorded | SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
|
Resolution 1.70 Å R-free 0.218 |
| 6GLP Crystal structure of hMTH1 N33G in complex with LW14 in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 SO4 SULFATE ION × 2 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound
|
Resolution 1.50 Å R-free 0.199 |
| 6GLP Crystal structure of hMTH1 N33G in complex with LW14 in the presence of acetate Deposited 2018-05-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 SO4 SULFATE ION × 3 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound
|
Resolution 1.50 Å R-free 0.199 |
| 6GLQ Crystal structure of hMTH1 N33G in complex with LW14 in the absence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
16–171（156 aa）
|
Not recorded | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 SO4 SULFATE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 0.27 M ammonium sulfate, 17% glycerol, 27% PEG4000, 20% DMSO, 10 mM compound
|
Resolution 1.60 Å R-free 0.210 |
| 6GLQ Crystal structure of hMTH1 N33G in complex with LW14 in the absence of acetate Deposited 2018-05-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
16–171（156 aa）
|
Not recorded | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 SO4 SULFATE ION × 5 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 0.27 M ammonium sulfate, 17% glycerol, 27% PEG4000, 20% DMSO, 10 mM compound
|
Resolution 1.60 Å R-free 0.210 |
| 6GLR Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | F3E 4-phenylpyrimidin-2-amine × 2 ACT ACETATE ION × 1 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound
|
Resolution 1.60 Å R-free 0.199 |
| 6GLR Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the presence of acetate Deposited 2018-05-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | F3E 4-phenylpyrimidin-2-amine × 1 ACT ACETATE ION × 2 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound
|
Resolution 1.60 Å R-free 0.199 |
| 6GLS Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the absence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | F3E 4-phenylpyrimidin-2-amine × 2 SO4 SULFATE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 0.27 M ammonium sulfate, 17% glycerol, 27% PEG4000, 50 mM compound
|
Resolution 1.50 Å R-free 0.199 |
| 6GLS Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the absence of acetate Deposited 2018-05-23 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | F3E 4-phenylpyrimidin-2-amine × 1 SO4 SULFATE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 0.27 M ammonium sulfate, 17% glycerol, 27% PEG4000, 50 mM compound
|
Resolution 1.50 Å R-free 0.199 |
| 6GLT Crystal structure of hMTH1 D120N in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
|
Resolution 1.60 Å R-free 0.213 |
| 6GLU Crystal structure of hMTH1 D120N in complex with LW14 in the presence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | BU8 1~{H}-imidazo[4,5-b]pyridin-2-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5, 20% DMSO, 10 mM compound
|
Resolution 1.70 Å R-free 0.265 |
| 6GLV Crystal structure of hMTH1 D120N in complex with TH scaffold 1 in the absence of acetate Deposited 2018-05-23 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | F3E 4-phenylpyrimidin-2-amine × 1 SO4 SULFATE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；crystallized in: 23-27% PEG3350, 0.2 M LiSO4, 0.1 M sodium acetate pH 4.5
soaked in: 0.27 M ammonium sulfate, 17% glycerol, 27% PEG4000, 50 mM compound
|
Resolution 1.60 Å R-free 0.216 |
| 6IJY Crystal structure of human MTH1(G2K/C87A/C104S mutant) in complex with 8-oxo-dGTP determined using a crystal obtained under microgravity Deposited 2018-10-12 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Mutation：G2K,C87A,C104S | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 3 GOL GLYCEROL × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
COUNTER-DIFFUSION；293 K；sodium citrate, cacodylate, sodium chloride, glycerol
|
Resolution 1.04 Å R-free 0.158 |
| 6IJY Crystal structure of human MTH1(G2K/C87A/C104S mutant) in complex with 8-oxo-dGTP determined using a crystal obtained under microgravity Deposited 2018-10-12 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Mutation：G2K,C87A,C104S | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
COUNTER-DIFFUSION；293 K；sodium citrate, cacodylate, sodium chloride, glycerol
|
Resolution 1.04 Å R-free 0.158 |
| 6ILI Crystal structure of human MTH1(G2K/D120N mutant) in complex with 8-oxo-dGTP at pH 6.5 Deposited 2018-10-18 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Mutation：G2K, D120N | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；SODIUM CITRATE, cacodylate, NACL
|
Resolution 1.45 Å R-free 0.205 |
| 6ILI Crystal structure of human MTH1(G2K/D120N mutant) in complex with 8-oxo-dGTP at pH 6.5 Deposited 2018-10-18 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Mutation：G2K, D120N | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；SODIUM CITRATE, cacodylate, NACL
|
Resolution 1.45 Å R-free 0.205 |
| 6IMZ Crystal structure of MTH1 in complex with 18-Crown-6 Deposited 2018-10-24 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
44–197（154 aa）
|
Not recorded | ZN ZINC ION × 3 SO4 SULFATE ION × 1 O4B 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE × 2 VGH 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG3350, 1.8 mM ZnSO4, 6% sucrose, 0.1 M Bis-Tris pH 6.1
|
Resolution 2.10 Å R-free 0.228 |
| 6JVF Crystal structure of human apo MTH1 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG6 000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 1.73 Å R-free 0.217 |
| 6JVF Crystal structure of human apo MTH1 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG6 000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 1.73 Å R-free 0.217 |
| 6JVG Crystal structure of human MTH1 in complex with compound MI0639 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 95F 5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 1.84 Å R-free 0.242 |
| 6JVG Crystal structure of human MTH1 in complex with compound MI0639 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | 95F 5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 1.84 Å R-free 0.242 |
| 6JVH Crystal structure of human MTH1 in complex with compound MI0320 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 95L 4-amino-6-fluoroquinoline-3-carbohydrazide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.04 Å R-free 0.260 |
| 6JVH Crystal structure of human MTH1 in complex with compound MI0320 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | 95L 4-amino-6-fluoroquinoline-3-carbohydrazide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.04 Å R-free 0.260 |
| 6JVI Crystal structure of human MTH1 in complex with compound MI0861 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 95R (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.25 Å R-free 0.265 |
| 6JVI Crystal structure of human MTH1 in complex with compound MI0861 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | 95R (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.25 Å R-free 0.265 |
| 6JVJ Crystal structure of human MTH1 in complex with compound MI1006 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | C9L 5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.30 Å R-free 0.259 |
| 6JVJ Crystal structure of human MTH1 in complex with compound MI1006 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | C9L 5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.30 Å R-free 0.259 |
| 6JVK Crystal structure of human MTH1 in complex with compound MI1012 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | CEU N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.10 Å R-free 0.250 |
| 6JVK Crystal structure of human MTH1 in complex with compound MI1012 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.10 Å R-free 0.250 |
| 6JVL Crystal structure of human MTH1 in complex with compound MI1014 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | CG0 N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 1.90 Å R-free 0.247 |
| 6JVL Crystal structure of human MTH1 in complex with compound MI1014 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 1.90 Å R-free 0.247 |
| 6JVM Crystal structure of human MTH1 in complex with compound MI1016 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | CGX N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.10 Å R-free 0.257 |
| 6JVM Crystal structure of human MTH1 in complex with compound MI1016 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.10 Å R-free 0.257 |
| 6JVN Crystal structure of human MTH1 in complex with compound MI1020 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | CJ0 N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.10 Å R-free 0.248 |
| 6JVN Crystal structure of human MTH1 in complex with compound MI1020 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | CJ0 N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.10 Å R-free 0.248 |
| 6JVO Crystal structure of human MTH1 in complex with compound MI1022 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
43–197（155 aa）
|
Not recorded | CJ6 N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 1.90 Å R-free 0.248 |
| 6JVO Crystal structure of human MTH1 in complex with compound MI1022 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
43–197（155 aa）
|
Not recorded | CJ6 N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 1.90 Å R-free 0.248 |
| 6JVP Crystal structure of human MTH1 in complex with compound MI1024 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | CJ9 N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.21 Å R-free 0.256 |
| 6JVP Crystal structure of human MTH1 in complex with compound MI1024 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | CJ9 N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.21 Å R-free 0.256 |
| 6JVQ Crystal structure of human MTH1 in complex with compound MI1025 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | CJF N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.20 Å R-free 0.266 |
| 6JVQ Crystal structure of human MTH1 in complex with compound MI1025 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | CJF N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.20 Å R-free 0.266 |
| 6JVR Crystal structure of human MTH1 in complex with compound MI1026 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | CJU N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.29 Å R-free 0.266 |
| 6JVR Crystal structure of human MTH1 in complex with compound MI1026 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.29 Å R-free 0.266 |
| 6JVS Crystal structure of human MTH1 in complex with compound MI1029 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | CJL N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.10 Å R-free 0.252 |
| 6JVS Crystal structure of human MTH1 in complex with compound MI1029 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | No recorded non-water small molecule | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 2.10 Å R-free 0.252 |
| 6JVT Crystal structure of human MTH1 in complex with compound MI1030 Deposited 2019-04-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | CJR N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 1.80 Å R-free 0.230 |
| 6JVT Crystal structure of human MTH1 in complex with compound MI1030 Deposited 2019-04-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | CJR N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
EVAPORATION；pH 3.75；298 K；30% PEG 6000, 200 mM Lithium sulphate, 100 mM Sodium acetate pH 3.75
|
Resolution 1.80 Å R-free 0.230 |
| 6QVO Crystal structure of human MTH1 in complex with N6-methyl-dAMP Deposited 2019-03-04 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–197（197 aa）
|
Not recorded | SO4 SULFATE ION × 3 6MA N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M sodium acetate pH 3.5, 26 % PEG3350, 0.2 M LiSO4
|
Resolution 2.45 Å R-free 0.285 |
| 6QVO Crystal structure of human MTH1 in complex with N6-methyl-dAMP Deposited 2019-03-04 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–197（197 aa）
|
Not recorded | SO4 SULFATE ION × 1 6MA N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M sodium acetate pH 3.5, 26 % PEG3350, 0.2 M LiSO4
|
Resolution 2.45 Å R-free 0.285 |
| 6QVO Crystal structure of human MTH1 in complex with N6-methyl-dAMP Deposited 2019-03-04 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain C
1–197（197 aa）
|
Not recorded | SO4 SULFATE ION × 2 6MA N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M sodium acetate pH 3.5, 26 % PEG3350, 0.2 M LiSO4
|
Resolution 2.45 Å R-free 0.285 |
| 6QVO Crystal structure of human MTH1 in complex with N6-methyl-dAMP Deposited 2019-03-04 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain D
1–197（197 aa）
|
Not recorded | 6MA N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M sodium acetate pH 3.5, 26 % PEG3350, 0.2 M LiSO4
|
Resolution 2.45 Å R-free 0.285 |
| 6US2 MTH1 in complex with compound 5 Deposited 2019-10-24 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | S3O N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；30% PEG 6000, 0.1M sodium acetate pH 4.0, 0.2M lithium sulfate
|
Resolution 1.80 Å R-free 0.234 |
| 6US3 MTH1 in complex with compound 4 Deposited 2019-10-24 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 8JF N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；30% PEG 6000, 0.1M sodium acetate pH 4.0, 0.2M lithium sulfate
|
Resolution 1.47 Å R-free 0.222 |
| 6US4 MTH1 in complex with compound 32 Deposited 2019-10-24 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | GN6 5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；30% PEG 6000, 0.1M sodium acetate pH 4.0, 0.2M lithium sulfate
|
Resolution 1.95 Å R-free 0.244 |
| 7ESF The Crystal Structure of human MTH1 from Biortus Deposited 2021-05-10 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | PG4 TETRAETHYLENE GLYCOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4；277 K；0.1 M Citric Acid pH 4.0, 30% PEG 6000
|
Resolution 1.55 Å R-free 0.215 |
| 7N03 Crystal structure of MTH1 in complex with compound 31 Deposited 2021-05-24 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | ZRP 4-anilino-6-(hexylamino)-N-methylquinoline-3-carboxamide × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3；277 K；29.5% (w/v) PEG 6k, 200 mM lithium sulfate, 100 mM sodium acetate pH 3.0
|
Resolution 1.13 Å R-free 0.183 |
| 7N13 Crystal structure of MTH1 in complex with compound 32 Deposited 2021-05-26 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | ZRV 4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.5；277 K；23% (w/v) PEG 6k, 200 mM lithium sulfate, 100 mM sodium acetate pH 3.5
|
Resolution 1.59 Å R-free 0.254 |
| 7N13 Crystal structure of MTH1 in complex with compound 32 Deposited 2021-05-26 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | ZRV 4-anilino-6-[4-(butylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-7-fluoroquinoline-3-carboxamide × 1 SO4 SULFATE ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 3.5；277 K；23% (w/v) PEG 6k, 200 mM lithium sulfate, 100 mM sodium acetate pH 3.5
|
Resolution 1.59 Å R-free 0.254 |
| 8A07 MTH1 in complex with TH001969 Deposited 2022-05-26 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | L3N 1~{H}-quinazoline-2,4-dione × 1 SO4 SULFATE ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M lithium sulfate, 0.1 M sodium acetate trihydrate pH 3.5, 32 % PEG6000
|
Resolution 2.19 Å R-free 0.292 |
| 8A07 MTH1 in complex with TH001969 Deposited 2022-05-26 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | L3N 1~{H}-quinazoline-2,4-dione × 1 SO4 SULFATE ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M lithium sulfate, 0.1 M sodium acetate trihydrate pH 3.5, 32 % PEG6000
|
Resolution 2.19 Å R-free 0.292 |
| 8A0S MTH1 in complex with TH013350 Deposited 2022-05-30 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | KOX 4-[(2-chlorophenyl)methylsulfanyl]-5~{H}-pyrimidin-2-one × 2 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；30% PEG6000, 0.1M Sodium Acetate pH4.0, 0.2 M Lithium Sulfate
|
Resolution 1.40 Å R-free 0.212 |
| 8A0T MTH1 in complex with TH012532 Deposited 2022-05-30 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | KLO 5-(phenylmethyl)pyrimidine-2,4-diol × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；30 % PEG6000, 0.1 M sodium acetate trihydrate pH 3.5, 0.2 M lithium sulphate
|
Resolution 1.90 Å R-free 0.253 |
| 8A0T MTH1 in complex with TH012532 Deposited 2022-05-30 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | KLO 5-(phenylmethyl)pyrimidine-2,4-diol × 1 SO4 SULFATE ION × 6 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；30 % PEG6000, 0.1 M sodium acetate trihydrate pH 3.5, 0.2 M lithium sulphate
|
Resolution 1.90 Å R-free 0.253 |
| 8A34 MTH1 in complex with TH013071 Deposited 2022-06-07 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
42–197（156 aa）
Chain B
42–197（156 aa）
|
Not recorded | KYI 5-(2-phenylphenyl)-1H-pyrimidine-2,4-dione × 2 ACT ACETATE ION × 1 SO4 SULFATE ION × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；18 % PEG6000, 0.1 M sodium acetate trihydrate pH 3.5, 0.2 M lithium sulfate
|
Resolution 1.90 Å R-free 0.267 |
| 8A3A MTH1 in complex with TH013074 Deposited 2022-06-07 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | KYR 4-(4-methylphenyl)-1~{H}-quinazolin-2-one × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；32 % PEG 6000, 0.1 M sodium acetate trihydrate pH 3.7, 0.2 M lithium sulfate
|
Resolution 1.60 Å R-free 0.193 |
| 8I18 Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGTP at pH 7.7 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.10 Å R-free 0.169 |
| 8I18 Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGTP at pH 7.7 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.10 Å R-free 0.169 |
| 8I19 Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGTP at pH 8.0 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.48 Å R-free 0.190 |
| 8I19 Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGTP at pH 8.0 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.48 Å R-free 0.190 |
| 8I1A Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGTP at pH 8.6 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.40 Å R-free 0.192 |
| 8I1A Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGTP at pH 8.6 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.40 Å R-free 0.192 |
| 8I1C Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGTP at pH 9.1 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | NA SODIUM ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, caps, NaCl
|
Resolution 1.40 Å R-free 0.184 |
| 8I1C Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGTP at pH 9.1 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | NA SODIUM ION × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, caps, NaCl
|
Resolution 1.40 Å R-free 0.184 |
| 8I1D Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 7.7 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.20 Å R-free 0.163 |
| 8I1D Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 7.7 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.20 Å R-free 0.163 |
| 8I1E Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 8.0 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.10 Å R-free 0.176 |
| 8I1E Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 8.0 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.10 Å R-free 0.176 |
| 8I1F Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 8.6 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 4 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.05 Å R-free 0.162 |
| 8I1F Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 8.6 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.05 Å R-free 0.162 |
| 8I1G Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 9.1 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.18 Å R-free 0.171 |
| 8I1G Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 9.1 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | NA SODIUM ION × 3 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.18 Å R-free 0.171 |
| 8I1H Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 9.7 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | NA SODIUM ION × 2 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, caps, NaCl
|
Resolution 1.18 Å R-free 0.166 |
| 8I1H Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dATP at pH 9.7 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | NA SODIUM ION × 1 GOL GLYCEROL × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, caps, NaCl
|
Resolution 1.18 Å R-free 0.166 |
| 8I1I Crystal structure of human MTH1(G2K/D120N mutant) in complex with 2-oxo-dATP at pH 7.7 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.20 Å R-free 0.163 |
| 8I1I Crystal structure of human MTH1(G2K/D120N mutant) in complex with 2-oxo-dATP at pH 7.7 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.20 Å R-free 0.163 |
| 8I1J Crystal structure of human MTH1(G2K/D120N mutant) in complex with 2-oxo-dATP at pH 9.7 Deposited 2023-01-13 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, caps, NaCl
|
Resolution 1.08 Å R-free 0.174 |
| 8I1J Crystal structure of human MTH1(G2K/D120N mutant) in complex with 2-oxo-dATP at pH 9.7 Deposited 2023-01-13 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, caps, NaCl
|
Resolution 1.08 Å R-free 0.174 |
| 8I8S Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGMP and Mn2+ Deposited 2023-02-05 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE × 1 MN MANGANESE (II) ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.42 Å R-free 0.202 |
| 8I8S Crystal structure of human MTH1(G2K mutant) in complex with 8-oxo-dGMP and Mn2+ Deposited 2023-02-05 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE × 1 MN MANGANESE (II) ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.42 Å R-free 0.202 |
| 8I8T Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dAMP and Mn2+ Deposited 2023-02-05 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE × 1 MN MANGANESE (II) ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.22 Å R-free 0.180 |
| 8I8T Crystal structure of human MTH1(G2K mutant) in complex with 2-oxo-dAMP and Mn2+ Deposited 2023-02-05 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE × 1 MN MANGANESE (II) ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, tris, NaCl
|
Resolution 1.22 Å R-free 0.180 |
| 9FL6 Human NUDT1 with medetomidine Deposited 2024-06-04 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain AAA
42–197（156 aa）
|
Not recorded | A1IFR 5-[(1~{R})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole × 1 ACT ACETATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；30% PEG8000, 0.2 M lithium sulfate and 0.1 M acetate pH 4.5
|
Resolution 1.30 Å R-free 0.206 |
| 9GQL Human MTH1 in complex with stanozolol Deposited 2024-09-09 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–156（156 aa）
|
Not recorded | A1IOS stanozolol × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；22 % PEG6000, 0.1 M sodium acetate pH 4.0, 0.2 M LiSO4
|
Resolution 1.40 Å R-free 0.192 |
| 9MBE Neutron crystal structure of human MTH1(G2K/C87A/C104S mutant) in complex with 8-oxo-dGTP Deposited 2025-03-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 2 | Not declared |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；sodium citrate, cacodylate, NaCl
|
Resolution not provided |
| 9MBE Neutron crystal structure of human MTH1(G2K/C87A/C104S mutant) in complex with 8-oxo-dGTP Deposited 2025-03-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 1 | Not declared |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；sodium citrate, cacodylate, NaCl
|
Resolution not provided |
| 9MBF Neutron crystal structure of human MTH1(G2K/C87A/C104S mutant) in complex with 2-oxo-dATP Deposited 2025-03-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | Not declared |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；sodium citrate, cacodylate, NaCl
|
Resolution not provided |
| 9MBF Neutron crystal structure of human MTH1(G2K/C87A/C104S mutant) in complex with 2-oxo-dATP Deposited 2025-03-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | Not declared |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；sodium citrate, cacodylate, NaCl
|
Resolution not provided |
| 9MBG 8-Oxo-dGTP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES complex Deposited 2025-03-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.20 Å R-free 0.180 |
| 9MBG 8-Oxo-dGTP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES complex Deposited 2025-03-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.20 Å R-free 0.180 |
| 9MBH 8-Oxo-dGTP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES-3M complex Deposited 2025-03-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 2 MN MANGANESE (II) ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.21 Å R-free 0.171 |
| 9MBH 8-Oxo-dGTP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES-3M complex Deposited 2025-03-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 NA SODIUM ION × 2 MN MANGANESE (II) ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.21 Å R-free 0.171 |
| 9MBI 8-Oxo-dGTP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES/EP-3M complex Deposited 2025-03-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | MN MANGANESE (II) ION × 3 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.09 Å R-free 0.164 |
| 9MBI 8-Oxo-dGTP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES/EP-3M complex Deposited 2025-03-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | MN MANGANESE (II) ION × 3 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.09 Å R-free 0.164 |
| 9MBJ 8-Oxo-dGTP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the EP-M complex Deposited 2025-03-17 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE × 2 MN MANGANESE (II) ION × 6 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.57 Å R-free 0.208 |
| 9MBK 2-Oxo-dATP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES complex Deposited 2025-03-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.18 Å R-free 0.157 |
| 9MBK 2-Oxo-dATP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES complex Deposited 2025-03-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.18 Å R-free 0.157 |
| 9MBL 2-Oxo-dATP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES-2M complex Deposited 2025-03-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 MN MANGANESE (II) ION × 2 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.37 Å R-free 0.181 |
| 9MBL 2-Oxo-dATP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES-2M complex Deposited 2025-03-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 MN MANGANESE (II) ION × 2 NA SODIUM ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.37 Å R-free 0.181 |
| 9MBM 2-Oxo-dATP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES/EP-3M complex Deposited 2025-03-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE × 1 MN MANGANESE (II) ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.42 Å R-free 0.180 |
| 9MBM 2-Oxo-dATP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the ES/EP-3M complex Deposited 2025-03-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | 6U4 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE × 1 MN MANGANESE (II) ION × 2 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.42 Å R-free 0.180 |
| 9MBN 2-Oxo-dATP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the EP-M complex Deposited 2025-03-17 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE × 1 MN MANGANESE (II) ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.55 Å R-free 0.207 |
| 9MBN 2-Oxo-dATP hydrolysis in human MTH1(G2K mutant) crystal using Mn2+: the EP-M complex Deposited 2025-03-17 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
Fragment：UNP residues 42-197
|
Not recorded | IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE × 1 MN MANGANESE (II) ION × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；sodium citrate, cacodylate, NaCl
|
Resolution 1.55 Å R-free 0.207 |
| 9QUE Structure of human MTH1 in complex with 8DG by continuous serial electron diffraction (SerialED) Deposited 2025-04-10 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–156（156 aa）
|
Not recorded | SO4 SULFATE ION × 2 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 | ELECTRON CRYSTALLOGRAPHY |
cryo-EM buffer
pH 4；Crystals were produced by adding 1 part of precipitant mix (30% PEG-6k, 0.16 M Li2SO4, 0.1 M sodium acetate, pH 4) to 1 part of protein solution (14 mg/mL)
cryo-EM vitrification conditions
Cryogen ETHANE；Manual blotting at room temperature with ambient humidity
|
Resolution 1.66 Å R-free 0.253 |
| 9QUE Structure of human MTH1 in complex with 8DG by continuous serial electron diffraction (SerialED) Deposited 2025-04-10 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–156（156 aa）
|
Not recorded | SO4 SULFATE ION × 2 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 | ELECTRON CRYSTALLOGRAPHY |
cryo-EM buffer
pH 4；Crystals were produced by adding 1 part of precipitant mix (30% PEG-6k, 0.16 M Li2SO4, 0.1 M sodium acetate, pH 4) to 1 part of protein solution (14 mg/mL)
cryo-EM vitrification conditions
Cryogen ETHANE；Manual blotting at room temperature with ambient humidity
|
Resolution 1.66 Å R-free 0.253 |
| 9QUH Structure of human MTH1 in complex with 8DG by MicroED using high electron fluence Deposited 2025-04-10 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 | ELECTRON CRYSTALLOGRAPHY |
cryo-EM buffer
pH 4；Crystals were produced by adding 1 part of precipitant mix (30% PEG-6k, 0.16 M Li2SO4, 0.1 M sodium acetate, pH 4) to 1 part of protein solution (14 mg/mL)
cryo-EM vitrification conditions
Cryogen ETHANE；Manual blotting at room temperature with ambient humidity
|
Resolution 2.32 Å R-free 0.262 |
| 9QUH Structure of human MTH1 in complex with 8DG by MicroED using high electron fluence Deposited 2025-04-10 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 3 | ELECTRON CRYSTALLOGRAPHY |
cryo-EM buffer
pH 4；Crystals were produced by adding 1 part of precipitant mix (30% PEG-6k, 0.16 M Li2SO4, 0.1 M sodium acetate, pH 4) to 1 part of protein solution (14 mg/mL)
cryo-EM vitrification conditions
Cryogen ETHANE；Manual blotting at room temperature with ambient humidity
|
Resolution 2.32 Å R-free 0.262 |
| 9QUK Structure of human MTH1 in complex with 8DG by MicroED using low electron fluence Deposited 2025-04-10 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
42–197（156 aa）
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 2 | ELECTRON CRYSTALLOGRAPHY |
cryo-EM buffer
pH 4
cryo-EM vitrification conditions
Cryogen ETHANE；Manual blotting at room temperature with ambient humidity
|
Resolution 2.86 Å R-free 0.282 |
| 9QUK Structure of human MTH1 in complex with 8DG by MicroED using low electron fluence Deposited 2025-04-10 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
42–197（156 aa）
|
Not recorded | 8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 3 | ELECTRON CRYSTALLOGRAPHY |
cryo-EM buffer
pH 4
cryo-EM vitrification conditions
Cryogen ETHANE；Manual blotting at room temperature with ambient humidity
|
Resolution 2.86 Å R-free 0.282 |
| 9XRI Crystal structure of MTH1 in complex with acoramidis bound at the active site and protein-protein interface (molar ratio 1:24) Deposited 2025-11-19 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–156（156 aa）
|
Not recorded | 16V 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1M sodium citrate, 0.2M sodium chloride, 0.1M cacodylate pH 6.5, 8mM acoramidis
|
Resolution 1.08 Å R-free 0.173 |
| 9XRI Crystal structure of MTH1 in complex with acoramidis bound at the active site and protein-protein interface (molar ratio 1:24) Deposited 2025-11-19 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–156（156 aa）
|
Not recorded | 16V 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid × 3 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1M sodium citrate, 0.2M sodium chloride, 0.1M cacodylate pH 6.5, 8mM acoramidis
|
Resolution 1.08 Å R-free 0.173 |
| 9XRJ Crystal structure of MTH1 in complex with acoramidis Deposited 2025-11-19 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
1–156（156 aa）
|
Not recorded | 16V 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1M sodium citrate, 0.2M sodium chloride, 0.1M cacodylate pH 6.5
|
Resolution 1.86 Å R-free 0.232 |
| 9XRJ Crystal structure of MTH1 in complex with acoramidis Deposited 2025-11-19 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
1–156（156 aa）
|
Not recorded | 16V 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoic acid × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1M sodium citrate, 0.2M sodium chloride, 0.1M cacodylate pH 6.5
|
Resolution 1.86 Å R-free 0.232 |